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SummaryGeometryRelated PDB entries

BAJ

Summary
Name:1-[5-{1-[3-(4-tert-butylpiperidin-1-yl)propyl]-5-(methylsulfonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}-2-(trifluoromethyl)phenyl]-N-[(4-fluorophenyl)methyl]methanamine
Formula:C34 H45 F4 N5 O2 S
Formal charge:0
Formula weight:663.812 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.011-[5-{1-[3-(4-tert-butylpiperidin-1-yl)propyl]-5-(methylsulfonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}-2-(trifluoromethyl)phenyl]-N-[(4-fluorophenyl)methyl]methanamine
OpenEye OEToolkits2.0.6~{N}-[[5-[1-[3-(4-~{tert}-butylpiperidin-1-yl)propyl]-5-methylsulfonyl-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]-1-(4-fluorophenyl)methanamine

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C(c4cc(c1nn(c2CCN(Cc12)S(C)(=O)=O)CCCN3CCC(CC3)C(C)(C)C)ccc4C(F)(F)F)NCc5ccc(cc5)F
InChIInChI1.03InChI=1S/C34H45F4N5O2S/c1-33(2,3)27-12-17-41(18-13-27)15-5-16-43-31-14-19-42(46(4,44)45)23-29(31)32(40-43)25-8-11-30(34(36,37)38)26(20-25)22-39-21-24-6-9-28(35)10-7-24/h6-11,20,27,39H,5,12-19,21-23H2,1-4H3
InChIKeyInChI1.03CJOOHSAYHGMMHB-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CC(C)(C)C1CCN(CCCn2nc(c3ccc(c(CNCc4ccc(F)cc4)c3)C(F)(F)F)c5CN(CCc25)[S](C)(=O)=O)CC1
SMILESCACTVS3.385CC(C)(C)C1CCN(CCCn2nc(c3ccc(c(CNCc4ccc(F)cc4)c3)C(F)(F)F)c5CN(CCc25)[S](C)(=O)=O)CC1
SMILES_CANONICALOpenEye OEToolkits2.0.6CC(C)(C)C1CCN(CC1)CCCn2c3c(c(n2)c4ccc(c(c4)CNCc5ccc(cc5)F)C(F)(F)F)CN(CC3)S(=O)(=O)C
SMILESOpenEye OEToolkits2.0.6CC(C)(C)C1CCN(CC1)CCCn2c3c(c(n2)c4ccc(c(c4)CNCc5ccc(cc5)F)C(F)(F)F)CN(CC3)S(=O)(=O)C

222415

數據於2024-07-10公開中

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